Glucoalyssin (CHEM023865)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:20:18 UTC
Update Date2026-04-06 01:56:02 UTC
Accession NumberCHEM023865
Identification
Common NameGlucoalyssin
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-({6-methanesulphinyl-1-[(sulphonatooxy)imino]hexyl}sulphanyl)oxane-3,4,5-triolGenerator
5-Methylsulfinylpentyl glucosinolateChEBI
beta-D-Glucopyranose, 1-thio-, 1-(6-(methylsulfinyl)-N-(sulfooxy)hexanimidate)ChEBI
5-Methylsulfinylpentyl glucosinolic acidGenerator
5-Methylsulphinylpentyl glucosinolateGenerator
5-Methylsulphinylpentyl glucosinolic acidGenerator
b-D-Glucopyranose, 1-thio-, 1-(6-(methylsulfinyl)-N-(sulfooxy)hexanimidate)Generator
b-D-Glucopyranose, 1-thio-, 1-(6-(methylsulfinyl)-N-(sulfooxy)hexanimidic acid)Generator
b-D-Glucopyranose, 1-thio-, 1-(6-(methylsulphinyl)-N-(sulphooxy)hexanimidate)Generator
b-D-Glucopyranose, 1-thio-, 1-(6-(methylsulphinyl)-N-(sulphooxy)hexanimidic acid)Generator
beta-D-Glucopyranose, 1-thio-, 1-(6-(methylsulfinyl)-N-(sulfooxy)hexanimidic acid)Generator
beta-D-Glucopyranose, 1-thio-, 1-(6-(methylsulphinyl)-N-(sulphooxy)hexanimidate)Generator
beta-D-Glucopyranose, 1-thio-, 1-(6-(methylsulphinyl)-N-(sulphooxy)hexanimidic acid)Generator
β-D-glucopyranose, 1-thio-, 1-(6-(methylsulfinyl)-N-(sulfooxy)hexanimidate)Generator
β-D-glucopyranose, 1-thio-, 1-(6-(methylsulfinyl)-N-(sulfooxy)hexanimidic acid)Generator
β-D-glucopyranose, 1-thio-, 1-(6-(methylsulphinyl)-N-(sulphooxy)hexanimidate)Generator
β-D-glucopyranose, 1-thio-, 1-(6-(methylsulphinyl)-N-(sulphooxy)hexanimidic acid)Generator
Chemical FormulaC13H24NO10S3
Average Molecular Mass450.525 g/mol
Monoisotopic Mass450.056 g/mol
CAS Registry Number499-37-6
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-({6-methanesulfinyl-1-[(sulfonatooxy)imino]hexyl}sulfanyl)oxane-3,4,5-triol
Traditional Nameglucoalyssin
SMILESCS(=O)CCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O
InChI IdentifierInChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/p-1/t8-,10-,11+,12-,13+,26?/m1/s1
InChI KeyHUCGRJSHMZWRQQ-LJBAHSCYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentAlkylglucosinolates
Alternative Parents
Substituents
  • Alkylglucosinolate
  • Glycosyl compound
  • S-glycosyl compound
  • Oxane
  • Monothioacetal
  • Organic sulfuric acid or derivatives
  • Secondary alcohol
  • Sulfoxide
  • Polyol
  • Oxacycle
  • Organoheterocyclic compound
  • Sulfinyl compound
  • Sulfenyl compound
  • Primary alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Organic anion
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility16.2 g/LALOGPS
logP-0.7ALOGPS
logP-4.2ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)-3.6ChemAxon
pKa (Strongest Basic)-0.38ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area186.01 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity97.1 m³·mol⁻¹ChemAxon
Polarizability42.99 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udj-1700900000-ff235c6bd8eb97ba7e6eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002f-0829800000-a3c85a58d2243d509a24Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9200000000-1691f2cd695c5e9a9771Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dr-9000200000-2193394b6ecbc14a256bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9100000000-2112446608b94da62ef9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03l3-9600000000-446de633a303864190ceSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0301914
FooDB IDFDB001609
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID570901
ChEBI IDNot Available
PubChem Compound ID656522
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available